Mrv1572004191601102D          

 20 21  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  2  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  2  0  0  0  0
 13  7  1  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004077

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=CC=C1N=C=O)C1=CC=C(N=C=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3

> <INCHI_KEY>
ICLCCFKUSALICQ-UHFFFAOYSA-N

> <FORMULA>
C16H12N2O2

> <MOLECULAR_WEIGHT>
264.284

> <EXACT_MASS>
264.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.363132206047982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4'-diisocyanato-3,3'-dimethyl-1,1'-biphenyl

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.466425242

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3546707357219283

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
79.42060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-diisocyanato-3,3'-dimethyl-1,1'-biphenyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,3'-Dimethyl-4,4'-diphenylene diisocyanate

> <CAS>
91-97-4

> <SYNONYMS>
3,3'-Dimethylbiphenyl-4,4'-diyl diisocyanate; 3,3'-dimethylbiphenyl-4,4'-diyl diisocyanate

$$$$